logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04095395

 MMsINC code: MMs00925736
Type: Tautomer
Formula: C21H21NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21NO5/c1-13(23)12-22-18(15-9-6-10-16(11-15)27-2)17(20(25)21(22)26)19(24)14-7-4-3-5-8-14/h3-11,13,18,23-24H,12H2,1-2H3/b19-17-/t13-,18+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=105.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.03765  SlogP: 2.5932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295825  Sterimol/B1: 3.56031  Sterimol/B2: 4.33532  Sterimol/B3: 6.36534
  Sterimol/B4: 7.15783  Sterimol/L: 13.4412 
 
 Surface and Volume Properties
  Accessible surface: 575.205  Positive charged surface: 372.746  Negative charged surface: 202.458  Volume: 347.5
  Hydrophobic surface: 402.956  Hydrophilic surface: 172.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00925733
CHEMDIV-ZINC04095395